BKChem - Bugs: bug #15842, Importing SMILES strings does NOT...

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bug #15842: Importing SMILES strings does NOT handle explicet Hydrogens Correctly

Submitter:	None
Submitted:	Tue 21 Feb 2006 06:55:40 PM UTC


Category:	None	Severity:	3 - Normal
Item Group:	general	Status:	Postponed
Privacy:	Public	Assigned to:	beda
Open/Closed:	Open

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Tue 07 Mar 2006 08:07:04 AM UTC, comment #1:

Yes, support for this feature of SMILES is not implemented and also not "inteligently" ignored. It will be hopefully added in some future version, at least in some crude way. Right now it is the state of the implementation :(

Beda Kosata <beda>

Tue 21 Feb 2006 06:55:40 PM UTC, original submission:

For Example:

Raloxofine SMILES displays correctly like this:
Oc1cccc(c1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCC[N]5CCCCC5)cc4

However, if input using the equivalent SMILES which only has one of the explicit hydrogens added, it does NOT display correctly:
Oc1cccc(c1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCC[NH]5CCCCC5)cc4
*
The incorrect display shows the H connected to the N and then a carbon ring contaning the H as a heteroatom rather than the N.

Anonymous

(Note: upload size limit is set to 16384 kB, after insertion of the required escape characters.)

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Date	Changed by	Updated Field	Previous Value	=>	Replaced by
2006-03-07	beda	Status	None		Postponed
2006-03-02	beda	Assigned to	None		beda

BKChem - Bugs: bug #15842, Importing SMILES strings does NOT...

bug #15842: Importing SMILES strings does NOT handle explicet Hydrogens Correctly

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